ethofumesate_CONF24_gas

Title:	ethofumesate_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367917
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H18O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ethofumesate_CONF24_gas
S	3.571483	-0.039630	0.810928
O	-2.607677	0.803081	-0.788951
O	-3.347514	-0.517228	0.959109
O	2.830183	0.324888	-0.597847
O	2.854549	-1.102230	1.472802
O	4.956779	-0.170578	0.452123
C	-1.870485	-1.450687	-0.689562
C	-3.053179	-0.495393	-0.379925
C	-0.728274	-0.471486	-0.647091
C	-2.026960	-1.987712	-2.117454
C	-1.729100	-2.601101	0.296486
C	-1.257696	0.806342	-0.743643
C	0.632802	-0.666140	-0.583362
C	-0.456282	1.928068	-0.799494
C	1.451513	0.459369	-0.622340
C	0.920611	1.734898	-0.738405
C	-4.588652	0.030106	1.359694
C	-4.559963	1.529738	1.588669
C	3.336708	1.463850	1.737687
H	-3.944145	-0.714966	-0.984308
H	-2.168240	-1.184499	-2.841821
H	-1.139556	-2.546253	-2.415165
H	-2.883936	-2.661099	-2.186949
H	-2.624126	-3.224204	0.310161
H	-0.894874	-3.238988	0.000479
H	-1.539364	-2.252995	1.308837
H	1.061309	-1.656642	-0.509067
H	-0.876290	2.920585	-0.886877
H	1.587259	2.586079	-0.791243
H	-5.368842	-0.227749	0.630674
H	-4.845087	-0.478387	2.290823
H	-3.760578	1.801093	2.277732
H	-4.417087	2.087647	0.665436
H	-5.504817	1.848095	2.031485
H	2.275422	1.647275	1.888910
H	3.823299	1.326076	2.701449
H	3.799923	2.292103	1.207566

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O6	1.436988
S1	O5	1.442633
S1	O4	1.633109
S1	C19	1.781700
O2	C12	1.350745
O2	C8	1.432414
O3	C8	1.371175
O3	C17	1.414378
O4	C15	1.385430
C7	C8	1.551524
C7	C11	1.521753
C7	C10	1.533544
C7	C9	1.505086
C8	H20	1.098777
C9	C12	1.386526
C9	C13	1.376401
C10	H21	1.090788
C10	H23	1.092102
C10	H22	1.089993
C11	H26	1.087213
C11	H24	1.090649
C11	H25	1.091079
C12	C14	1.379729
C13	C15	1.392328
C13	H27	1.081773
C14	C16	1.391719
C14	H28	1.081264
C15	C16	1.386471
C16	H29	1.082460
C17	C18	1.517283
C17	H30	1.098479
C17	H31	1.091478
C18	H32	1.089705
C18	H34	1.090957
C18	H33	1.088134
C19	H37	1.087014
C19	H36	1.088389
C19	H35	1.087585

Total SCF energy

	Value	Units
Total Energy	-1280.62973513	Eh
Nuclear Repulsion	1706.84403176	Eh
Electronic Energy	-2987.47376689	Eh
One Electron Energy	-5145.00441859	Eh
Two Electron Energy	2157.53065170	Eh
Potential Energy	-2556.60179856	Eh
Kinetic Energy	1275.97206343	Eh
Virial Ratio	2.00365029
Dispersion correction	-0.018648266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.43567	23.61162	-1.82405
y	-0.97913	1.90450	0.92537
z	2.83354	-2.59843	0.23512
μ [Debye]			5.23311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.62973513	Eh
Final Single Point Energy	-1280.64838339
Nuclear Repulsion	1706.84403176	Eh
Dispersion correction	-0.018648266	Eh

Report data

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